4-bromo-3-hydroxybutan-2-one

C4H7BrO2 — CID 87260532

IUPAC4-bromo-3-hydroxybutan-2-one
SMILESCC(=O)C(O)CBr
InChIInChI=1S/C4H7BrO2/c1-3(6)4(7)2-5/h4,7H,2H2,1H3
InChIKeyBMIRBXCTJFPAIP-UHFFFAOYSA-N
MW167.00 g/mol
LogP0.33
Rot. Bonds2

About 4-bromo-3-hydroxybutan-2-one

4-bromo-3-hydroxybutan-2-one (PubChem CID 87260532) has the molecular formula C4H7BrO2 and a molecular weight of 167.00 g/mol. Its IUPAC name is 4-bromo-3-hydroxybutan-2-one.

Molecular Properties

Compound Name4-bromo-3-hydroxybutan-2-one
PubChem CID87260532
Molecular FormulaC4H7BrO2
Molecular Weight167.00 g/mol
Exact Mass165.96
IUPAC Name4-bromo-3-hydroxybutan-2-one
SMILESCC(=O)C(O)CBr
InChIInChI=1S/C4H7BrO2/c1-3(6)4(7)2-5/h4,7H,2H2,1H3
InChIKeyBMIRBXCTJFPAIP-UHFFFAOYSA-N
XLogP0.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-hydroxybutan-2-one
CID 22025309
3-hydroxypentan-2-one;zinc
CID 174642767
3-hydroxyhexan-2-one
CID 15525237
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
4-amino-3-hydroxybutan-2-one;molecular hydrogen
CID 144542885
3,5-dihydroxyheptan-2-one
CID 139533007
(3S,5R)-3,5,6-trihydroxyhexan-2-one
CID 141478041
(3S)-3-hydroxybutan-2-one;3-methylbutan-2-one
CID 161241021
ethane;8-hydroxydecane-2,5-dione;3-hydroxypentan-2-one
CID 167591324
1-bromopropan-2-ol
CID 29740
1-bromopropan-2-one;ethane
CID 171800976
3-hydroxydecan-2-one
CID 12524096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxybutan-2-one?
The IUPAC name of 4-bromo-3-hydroxybutan-2-one (CID 87260532) is 4-bromo-3-hydroxybutan-2-one.
What is the SMILES notation for 4-bromo-3-hydroxybutan-2-one?
The canonical SMILES for 4-bromo-3-hydroxybutan-2-one is CC(=O)C(O)CBr.
What is the InChIKey of 4-bromo-3-hydroxybutan-2-one?
The InChIKey is BMIRBXCTJFPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2/c1-3(6)4(7)2-5/h4,7H,2H2,1H3.
What are the key properties of 4-bromo-3-hydroxybutan-2-one?
4-bromo-3-hydroxybutan-2-one has a molecular weight of 167.00 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxybutan-2-one is sourced from PubChem (CID 87260532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).